GENERAL INFO

Title: 000151210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -514.831623280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0155 -0.3977 0.0936 1.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2689 -55.6459 -68.2824 5.5698 -1.0085 -1.2036

JOB |

Energies

Energy Value Units
SCF Done: -514.831657576 Eh
Zero-point correction 0.156982 Eh
Thermal correction to Energy 0.166802 Eh
Thermal correction to Enthalpy 0.167746 Eh
Thermal correction to Gibbs Free Energy 0.122040 Eh
Sum of electronic and zero-point Energies -514.674675 Eh
Sum of electronic and thermal Energies -514.664856 Eh
Sum of electronic and thermal Enthalpies -514.663912 Eh
Sum of electronic and thermal Free Energies -514.709618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0327 -0.3633 -0.0038 1.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5960 -56.0169 -68.4219 -5.6661 0.0046 0.0213

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